(8S)-2-(3,4-dimethoxyphenyl)-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione

• ChemBase编号: 199030
• 分子式: C27H25N3O4S
• 平均质量: 487.5701
• 单一同位素质量: 487.1565773
• SMILES: N12C(c3c(C[C@H]1C(=O)N(CC2=O)Cc1sccc1)c1c([nH]3)cccc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C1N2C(=O)CN(C(=O)[C@@H]2Cc2c1[nH]c1c2cccc1)Cc1cccs1
• InChI: InChI=1S/C27H25N3O4S/c1-33-22-10-9-16(12-23(22)34-2)26-25-19(18-7-3-4-8-20(18)28-25)13-21-27(32)29(15-24(31)30(21)26)14-17-6-5-11-35-17/h3-12,21,26,28H,13-15H2,1-2H3/t21-,26?/m0/s1
• InChIKey: ZSVWIIKYVPGYAZ-GVNKFJBHSA-N

名称和登记号

名称

• IUPAC标准名: (8S)-2-(3,4-dimethoxyphenyl)-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione
• IUPAC传统名: (8S)-2-(3,4-dimethoxyphenyl)-6-(thiophen-2-ylmethyl)-3,6,17-triazatetracyclo[8.7.0.0^3,^8.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-4,7-dione

登记号

• PubChem SID: 164254940
• PubChem CID: 16399315

理论计算性质

• Acid pKa: 15.169895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3381188
• LogD (pH = 7.4): 3.3381188
• Log P: 3.3381188
• 摩尔折射率: 132.7436 cm^3
• 极化性: 52.244137 Å^3
• 极化表面积: 74.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds